cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C15H14F3N3O — CID 138515762

IUPACcyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](C1C(F)=CC=CC1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H14F3N3O/c16-8-2-1-3-9(17)12(8)11-6-10(18)15-19-14(20-21(11)15)13(22)7-4-5-7/h1-3,7-8,10-12H,4-6H2/t8?,10-,11-,12?/m0/s1
InChIKeyGOKWVDAWAVPGLY-LEIKUXQJSA-N
MW309.29 g/mol
LogP3.20
Rot. Bonds3

About cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 138515762) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID138515762
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Namecyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](C1C(F)=CC=CC1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H14F3N3O/c16-8-2-1-3-9(17)12(8)11-6-10(18)15-19-14(20-21(11)15)13(22)7-4-5-7/h1-3,7-8,10-12H,4-6H2/t8?,10-,11-,12?/m0/s1
InChIKeyGOKWVDAWAVPGLY-LEIKUXQJSA-N
XLogP3.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 138515762) is cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@H](C1C(F)=CC=CC1F)C[C@@H]2F)C1CC1.
What is the InChIKey of cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is GOKWVDAWAVPGLY-LEIKUXQJSA-N. The full InChI is InChI=1S/C15H14F3N3O/c16-8-2-1-3-9(17)12(8)11-6-10(18)15-19-14(20-21(11)15)13(22)7-4-5-7/h1-3,7-8,10-12H,4-6H2/t8?,10-,11-,12?/m0/s1.
What are the key properties of cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 309.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 138515762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).